2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C28H24N2O2S — CID 4053706

About 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 4053706) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 4053706
• Molecular Formula: C28H24N2O2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: CCc1ccc(-c2csc(C(C#N)=Cc3ccc(OCc4ccccc4)c(OC)c3)n2)cc1
• InChI: InChI=1S/C28H24N2O2S/c1-3-20-9-12-23(13-10-20)25-19-33-28(30-25)24(17-29)15-22-11-14-26(27(16-22)31-2)32-18-21-7-5-4-6-8-21/h4-16,19H,3,18H2,1-2H3
• InChIKey: JLTDCKWCNOBELL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 4053706) is 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is CCc1ccc(-c2csc(C(C#N)=Cc3ccc(OCc4ccccc4)c(OC)c3)n2)cc1.

What is the InChIKey of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

The InChIKey is JLTDCKWCNOBELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S/c1-3-20-9-12-23(13-10-20)25-19-33-28(30-25)24(17-29)15-22-11-14-26(27(16-22)31-2)32-18-21-7-5-4-6-8-21/h4-16,19H,3,18H2,1-2H3.

What are the key properties of 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 452.58 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4053706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).